bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate

C40H48N8O13S3 — CID 169133059

About bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate

bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate (PubChem CID 169133059) has the molecular formula C40H48N8O13S3 and a molecular weight of 945.07 g/mol. Its IUPAC name is bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate.

Molecular Properties

• Compound Name: bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
• PubChem CID: 169133059
• Molecular Formula: C40H48N8O13S3
• Molecular Weight: 945.07 g/mol
• Exact Mass: 944.25
• IUPAC Name: bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
• SMILES: O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH2+]CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH2+]CC1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C20H20N4O3S.H2O4S.3H2O/c2*25-20(24-13-11-21-12-14-24)16-6-8-17(9-7-16)23-28(26,27)18-5-1-3-15-4-2-10-22-19(15)18;1-5(2,3)4;;;/h2*1-10,21,23H,11-14H2;(H2,1,2,3,4);3*1H2
• InChIKey: HOBFCNNUPHLBEX-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 366.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.07
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate?

The IUPAC name of bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate (CID 169133059) is bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate.

What is the SMILES notation for bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate?

The canonical SMILES for bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate is O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH2+]CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC[NH2+]CC1.O=S(=O)([O-])[O-].

What is the InChIKey of bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate?

The InChIKey is HOBFCNNUPHLBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4O3S.H2O4S.3H2O/c2*25-20(24-13-11-21-12-14-24)16-6-8-17(9-7-16)23-28(26,27)18-5-1-3-15-4-2-10-22-19(15)18;1-5(2,3)4;;;/h2*1-10,21,23H,11-14H2;(H2,1,2,3,4);3*1H2.

What are the key properties of bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate?

bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate has a molecular weight of 945.07 g/mol, XLogP of -1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate is sourced from PubChem (CID 169133059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).